4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene

C42H58O2 — CID 102415017

IUPAC4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
SMILESCCCCCCOc1ccc(C(C)(C)C)cc1/C=C/c1ccc(/C=C/c2cc(C(C)(C)C)ccc2OCCCCCC)cc1
InChIInChI=1S/C42H58O2/c1-9-11-13-15-29-43-39-27-25-37(41(3,4)5)31-35(39)23-21-33-17-19-34(20-18-33)22-24-36-32-38(42(6,7)8)26-28-40(36)44-30-16-14-12-10-2/h17-28,31-32H,9-16,29-30H2,1-8H3/b23-21+,24-22+
InChIKeyOURJPVFMHYRXEP-MBALSZOMSA-N
MW594.92 g/mol
LogP12.54
Rot. Bonds16

About 4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene

4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene (PubChem CID 102415017) has the molecular formula C42H58O2 and a molecular weight of 594.92 g/mol. Its IUPAC name is 4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene.

Molecular Properties

Compound Name4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
PubChem CID102415017
Molecular FormulaC42H58O2
Molecular Weight594.92 g/mol
Exact Mass594.44
IUPAC Name4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
SMILESCCCCCCOc1ccc(C(C)(C)C)cc1/C=C/c1ccc(/C=C/c2cc(C(C)(C)C)ccc2OCCCCCC)cc1
InChIInChI=1S/C42H58O2/c1-9-11-13-15-29-43-39-27-25-37(41(3,4)5)31-35(39)23-21-33-17-19-34(20-18-33)22-24-36-32-38(42(6,7)8)26-28-40(36)44-30-16-14-12-10-2/h17-28,31-32H,9-16,29-30H2,1-8H3/b23-21+,24-22+
InChIKeyOURJPVFMHYRXEP-MBALSZOMSA-N
XLogP12.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.92
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-ethoxyphenyl)ethenyl]phenyl]ethenyl]-1-ethoxybenzene
CID 102415018
1,4-dioctoxy-2-[(E)-2-phenylethenyl]-5-[(E)-2-[4-[(E)-2-[4-[tris[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 102014093
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol
CID 42624735
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(Z)-2-pyridin-4-ylethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]pyridine
CID 177480609
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124
2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene
CID 11655552
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582
4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 102389552
4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
CID 167643025
bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel
CID 59560822

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene?
The IUPAC name of 4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene (CID 102415017) is 4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene.
What is the SMILES notation for 4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene?
The canonical SMILES for 4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene is CCCCCCOc1ccc(C(C)(C)C)cc1/C=C/c1ccc(/C=C/c2cc(C(C)(C)C)ccc2OCCCCCC)cc1.
What is the InChIKey of 4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene?
The InChIKey is OURJPVFMHYRXEP-MBALSZOMSA-N. The full InChI is InChI=1S/C42H58O2/c1-9-11-13-15-29-43-39-27-25-37(41(3,4)5)31-35(39)23-21-33-17-19-34(20-18-33)22-24-36-32-38(42(6,7)8)26-28-40(36)44-30-16-14-12-10-2/h17-28,31-32H,9-16,29-30H2,1-8H3/b23-21+,24-22+.
What are the key properties of 4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene?
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene has a molecular weight of 594.92 g/mol, XLogP of 12.54, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene is sourced from PubChem (CID 102415017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).